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10 Background To summarize, the essential elements of the first step are thermodynamic model, an ORC system model and an objective function. The following sections give a general background on each of these essential elements. Thermodynamic Model: PCP-SAFT Perturbed Chain Polar-Statistical Associating Fluid Theory (PCP-SAFT) equation of state (EOS) is a physically based equation which introduces a coarse-grained description of fluids, depicting molecules as chains of spherical segments [18][19][25][26]. The use of such a model enables the relaxation of the pure component parameters for the continuous molecular target- ing step. The thermodynamic properties are derived from the residual Helmholtz free energy Ares as [27], Ares = Ahard−chain + Adispersion + Aassociation + Amultipole (2-5) The molecular model represented by the PCP-SAFT equation of state is illustrated in Fig- ure 2-3. Each molecule is represented by a set of pure component parameters viz. [18] Figure 2-3: Residual Helmholtz energy and fluid interactions as described in the PCP-SAFT equation of state (adapted from Bardow et. al. [16]) • Geometric Parameters which describe the size and elongation, σi, mi • Energy-related parameters to describe the dispersive attraction, association energy and the association volume, ǫ /k, ǫAB/k, κAB iii • Polar parameters that specify the point dipole and the quadrapole moments, μi, Qi The PCP-SAFT EOS provides a consistent description of all the residual thermodynamic properties of a molecule. The residual heat capacities, enthalpies, pressures and densities can be calculated from these pure component parameters. A detailed discussion of the implemen- tation of the PCP-SAFT model has been done in Chapter 3. System Model The CoMT-CAMD framework is very flexible with the type of system to which it can be applied. The system is typically defined by its mass and energy balances in addition to the constrains on process variables such as maximum system pressure, condensing pressure, etc. The system model obtains thermodynamic input from the PCP-SAFT and the degree of freedom of the system serve as optimization variables in the continuous targeting step. The system model used in this work has been described in Chapter 3. Akshay Hattiangadi Master of Science ThesisPDF Image | Working Fluid Design for Organic Rankine Cycle
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